6-(3-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;bis(6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one);2-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide

C129H112ClN19O17 — CID 161141213

About 6-(3-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;bis(6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one);2-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide

6-(3-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;bis(6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one);2-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide (PubChem CID 161141213) has the molecular formula C129H112ClN19O17 and a molecular weight of 2235.88 g/mol. Its IUPAC name is 6-(3-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;bis(6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one);2-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide.

Molecular Properties

• Compound Name: 6-(3-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;bis(6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one);2-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide
• PubChem CID: 161141213
• Molecular Formula: C129H112ClN19O17
• Molecular Weight: 2235.88 g/mol
• Exact Mass: 2233.82
• IUPAC Name: 6-(3-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;bis(6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one);2-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide
• SMILES: C=CC(=O)N1CC(N2Cc3c(O)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3c(O)cc(-c4cc(O)cc5ccccc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)cc(Cl)c4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4ccccc4C(N)=O)cc3C2=O)C1
• InChI: InChI=1S/C24H20N2O4.C22H20N4O3.2C21H18N4O2.C21H19N3O3.C20H17ClN2O3/c1-2-23(29)25-11-16(12-25)26-13-21-20(24(26)30)8-15(9-22(21)28)19-10-17(27)7-14-5-3-4-6-18(14)19;1-3-20(28)25-9-14(10-25)26-11-17-15(22(26)29)6-13(7-19(17)27)21-12(2)4-5-18-16(21)8-23-24-18;2*1-2-20(26)24-11-15(12-24)25-10-14-7-6-13(8-17(14)21(25)27)16-4-3-5-19-18(16)9-22-23-19;1-2-19(25)23-11-15(12-23)24-10-14-8-7-13(9-18(14)21(24)27)16-5-3-4-6-17(16)20(22)26;1-2-19(25)22-10-16(11-22)23-9-13-4-3-12(7-18(13)20(23)26)14-5-15(21)8-17(24)6-14/h2-10,16,27-28H,1,11-13H2;3-8,14,27H,1,9-11H2,2H3,(H,23,24);2*2-9,15H,1,10-12H2,(H,22,23);2-9,15H,1,10-12H2,(H2,22,26);2-8,16,24H,1,9-11H2
• InChIKey: UNLVVXWXHMRKBI-UHFFFAOYSA-N
• XLogP: 15.90
• TPSA: 453.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2235.88
LogP ≤ 5	15.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;bis(6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one);2-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide?

The IUPAC name of 6-(3-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;bis(6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one);2-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide (CID 161141213) is 6-(3-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;bis(6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one);2-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide.

What is the SMILES notation for 6-(3-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;bis(6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one);2-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide?

The canonical SMILES for 6-(3-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;bis(6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one);2-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide is C=CC(=O)N1CC(N2Cc3c(O)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3c(O)cc(-c4cc(O)cc5ccccc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)cc(Cl)c4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4ccccc4C(N)=O)cc3C2=O)C1.

What is the InChIKey of 6-(3-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;bis(6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one);2-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide?

The InChIKey is UNLVVXWXHMRKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4.C22H20N4O3.2C21H18N4O2.C21H19N3O3.C20H17ClN2O3/c1-2-23(29)25-11-16(12-25)26-13-21-20(24(26)30)8-15(9-22(21)28)19-10-17(27)7-14-5-3-4-6-18(14)19;1-3-20(28)25-9-14(10-25)26-11-17-15(22(26)29)6-13(7-19(17)27)21-12(2)4-5-18-16(21)8-23-24-18;2*1-2-20(26)24-11-15(12-24)25-10-14-7-6-13(8-17(14)21(25)27)16-4-3-5-19-18(16)9-22-23-19;1-2-19(25)23-11-15(12-23)24-10-14-8-7-13(9-18(14)21(24)27)16-5-3-4-6-17(16)20(22)26;1-2-19(25)22-10-16(11-22)23-9-13-4-3-12(7-18(13)20(23)26)14-5-15(21)8-17(24)6-14/h2-10,16,27-28H,1,11-13H2;3-8,14,27H,1,9-11H2,2H3,(H,23,24);2*2-9,15H,1,10-12H2,(H,22,23);2-9,15H,1,10-12H2,(H2,22,26);2-8,16,24H,1,9-11H2.

What are the key properties of 6-(3-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;bis(6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one);2-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide?

6-(3-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;bis(6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one);2-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide has a molecular weight of 2235.88 g/mol, XLogP of 15.90, 19 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chloro-5-hydroxyphenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;bis(6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one);2-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide is sourced from PubChem (CID 161141213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).